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Information card for entry 4510377
Preview
| Coordinates | 4510377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H13 N3 O3 S |
|---|---|
| Calculated formula | C9 H13 N3 O3 S |
| Title of publication | Crystallization Features of the Chiral Drug Timolol Precursor: The Rare Case of Conglomerate with Partial Solid Solutions |
| Authors of publication | Bredikhin, Alexander A.; Zakharychev, Dmitry V.; Gubaidullin, Aidar T.; Fayzullin, Robert R.; Pashagin, Alexander V.; Bredikhina, Zemfira A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1676 |
| a | 4.2226 ± 0.0014 Å |
| b | 9.193 ± 0.003 Å |
| c | 28.19 ± 0.009 Å |
| α | 90.056 ± 0.005° |
| β | 90.057 ± 0.006° |
| γ | 90.049 ± 0.006° |
| Cell volume | 1094.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510377.cif |
| 179650 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03. |
4510377.cif |
| 109069 | 2014-04-07 | cif/ Adding structures of 4510377 via cif-deposit CGI script. |
4510377.cif |
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Users of the data should acknowledge the original authors of the
structural data.